Mesoscopic Multi-particle Collision Model for Fluid Flow and Molecular Dynamics

Malevanets, Anatoly; Kapral, Raymond

doi:10.1007/978-3-540-39895-0_4

Cited by 38 publications

(55 citation statements)

References 32 publications

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“…The MPC method, originally introduced by Malevanets and Kapral [60,61] in the context of mesoscopic dynamics of complex fluids (e.g., polymers in solution, colloidal fluids), is based on a stochastic and local protocol that redistributes particle velocities, while preserving the global conserved quantities such as total energy, momentum, and angular momentum. The algorithm (see Refs.…”

Section: A Mpc Methodsmentioning

confidence: 99%

Anomalous dynamical scaling in anharmonic chains and plasma models with multiparticle collisions

et al. 2015

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We study the anomalous dynamical scaling of equilibrium correlations in one-dimensional systems. Two different models are compared: the Fermi-Pasta-Ulam chain with cubic and quartic nonlinearity and a gas of point particles interacting stochastically through multiparticle collision dynamics. For both models-that admit three conservation laws-by means of detailed numerical simulations we verify the predictions of nonlinear fluctuating hydrodynamics for the structure factors of density and energy fluctuations at equilibrium. Despite this, violations of the expected scaling in the currents correlation are found in some regimes, hindering the observation of the asymptotic scaling predicted by the theory. In the case of the gas model this crossover is clearly demonstrated upon changing the coupling constant.

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Section: A Mpc Methodsmentioning

confidence: 99%

Anomalous dynamical scaling in anharmonic chains and plasma models with multiparticle collisions

et al. 2015

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“…The polymer is immersed in a solvent that is modeled by SRD [18,19]. Here, we exclude the hydrodynamics for the better understanding of the fundamental ejection dynamics and more straightforward comparison with the existing understanding based on the blob picture.…”

Section: The Computational Modelmentioning

confidence: 99%

Polymer ejection from strong spherical confinement

Piili

Linna

2015

Phys. Rev. E

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We examine the ejection of an initially strongly confined flexible polymer from a spherical capsid through a nanoscale pore. We use molecular dynamics for unprecedentedly high initial monomer densities. We show that the time for an individual monomer to eject grows exponentially with the number of ejected monomers. By measurements of the force at the pore we show this dependence to be a consequence of the excess free energy of the polymer due to confinement growing exponentially with the number of monomers initially inside the capsid. This growth relates closely to the divergence of mixing energy in the Flory-Huggins theory at large concentration. We show that the pressure inside the capsid driving the ejection dominates the process that is characterized by the ejection time growing linearly with the lengths of different polymers. Waiting time profiles would indicate that the superlinear dependence obtained for polymers amenable to computer simulations results from a finite-size effect due to the final retraction of polymers' tails from capsids.

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“…The hybrid model described here is a variant of the model introduced previously by Malevanets and Kapral [15,42]. In their model, both the solute-solute and solute-solvent interactions were taken into account through excluded-volume potentials with MD, and only the solvent-solvent interactions were mesoscopically described through MPCD.…”

Section: A the Modelmentioning

confidence: 99%

Dynamic regimes of fluids simulated by multiparticle-collision dynamics

et al. 2005

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We investigate the hydrodynamic properties of a fluid simulated with a mesoscopic solvent model. Two distinct regimes are identified, the "particle regime" in which the dynamics is gas-like, and the "collective regime" where the dynamics is fluid-like. This behavior can be characterized by the Schmidt number, which measures the ratio between viscous and diffusive transport. Analytical expressions for the tracer diffusion coefficient, which have been derived on the basis of a molecularchaos assumption, are found to describe the simulation data very well in the particle regime, but important deviations are found in the collective regime. These deviations are due to hydrodynamic correlations. The model is then extended in order to investigate self-diffusion in colloidal dispersions. We study first the transport properties of heavy point-like particles in the mesoscopic solvent, as a function of their mass and number density. Second, we introduce excluded-volume interactions among the colloidal particles and determine the dependence of the diffusion coefficient on the colloidal volume fraction for different solvent mean-free paths. In the collective regime, the results are found to be in good agreement with previous theoretical predictions based on Stokes hydrodynamics and the Smoluchowski equation.

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Mesoscopic Multi-particle Collision Model for Fluid Flow and Molecular Dynamics

Cited by 38 publications

References 32 publications

Anomalous dynamical scaling in anharmonic chains and plasma models with multiparticle collisions

Anomalous dynamical scaling in anharmonic chains and plasma models with multiparticle collisions

Polymer ejection from strong spherical confinement

Dynamic regimes of fluids simulated by multiparticle-collision dynamics

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